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CAS 2166166-79-4 (1S,4R,5S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid molecular structure lightbox
CAS RN: 2166166-79-4

(1S,4R,5S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260621 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2166166-79-4
  • Purity/Analytical Methods: >99.0%
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2166166-79-4 / (1S,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid

Standard CAS: 2166166-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2166166-79-4
Multi CAS
No
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2C(=O)O
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-7-4-8(13)5-9(7)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m0/s1
InChIKey
GMGUVTWUHZJSAF-CIUDSAMLSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.58
TPSA
66.84

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
1.2
Consensus LogP
1.48
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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